tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H41N3O4 — CID 121445124

IUPACtert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H41N3O4/c1-15(2)17(5)19(26)23-13-11-9-10-12-14-24-20(27)18(16(3)4)25-21(28)29-22(6,7)8/h9-10,15-18H,11-14H2,1-8H3,(H,23,26)(H,24,27)(H,25,28)/b10-9-/t17-,18-/m0/s1
InChIKeyBRVOCPGWNBMHQI-WBNOOXNUSA-N
MW411.59 g/mol
LogP3.40
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 121445124) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID121445124
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H41N3O4/c1-15(2)17(5)19(26)23-13-11-9-10-12-14-24-20(27)18(16(3)4)25-21(28)29-22(6,7)8/h9-10,15-18H,11-14H2,1-8H3,(H,23,26)(H,24,27)(H,25,28)/b10-9-/t17-,18-/m0/s1
InChIKeyBRVOCPGWNBMHQI-WBNOOXNUSA-N
XLogP3.40
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 121445124) is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BRVOCPGWNBMHQI-WBNOOXNUSA-N. The full InChI is InChI=1S/C22H41N3O4/c1-15(2)17(5)19(26)23-13-11-9-10-12-14-24-20(27)18(16(3)4)25-21(28)29-22(6,7)8/h9-10,15-18H,11-14H2,1-8H3,(H,23,26)(H,24,27)(H,25,28)/b10-9-/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 411.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylbutanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 121445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).